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NCID-ZINC01636534

MMsINC code: MMs02279859

Type: Neutral
Formula: C₉H₂₁N₃

SMILES:

N(CCCCN)CCCN1CC1

InChI:

InChI=1/C9H21N3/c10-4-1-2-5-11-6-3-7-12-8-9-12/h11H,1-10H2

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.37293 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 171.288 g/mol	logS: 0.29912	SlogP: 0.0206	Reactive groups: 1

Topological Properties
Globularity: 0.0328477	Sterimol/B1: 2.53858	Sterimol/B2: 2.5451	Sterimol/B3: 3.40764
Sterimol/B4: 3.55023	Sterimol/L: 16.7023

Surface and Volume Properties
Accessible surface: 454.21	Positive charged surface: 369.286	Negative charged surface: 84.9235	Volume: 200.75
Hydrophobic surface: 361.359	Hydrophilic surface: 92.851

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02279860
NCID-ZINC01636534